3-butyl-2H-thiopyran

C9H14S — CID 70480039

IUPAC3-butyl-2H-thiopyran
SMILESCCCCC1=CC=CSC1
InChIInChI=1S/C9H14S/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyFEFRGYWMMIIWHU-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.36
Rot. Bonds3

About 3-butyl-2H-thiopyran

3-butyl-2H-thiopyran (PubChem CID 70480039) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3-butyl-2H-thiopyran.

Molecular Properties

Compound Name3-butyl-2H-thiopyran
PubChem CID70480039
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3-butyl-2H-thiopyran
SMILESCCCCC1=CC=CSC1
InChIInChI=1S/C9H14S/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyFEFRGYWMMIIWHU-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2H-thiopyran?
The IUPAC name of 3-butyl-2H-thiopyran (CID 70480039) is 3-butyl-2H-thiopyran.
What is the SMILES notation for 3-butyl-2H-thiopyran?
The canonical SMILES for 3-butyl-2H-thiopyran is CCCCC1=CC=CSC1.
What is the InChIKey of 3-butyl-2H-thiopyran?
The InChIKey is FEFRGYWMMIIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 3-butyl-2H-thiopyran?
3-butyl-2H-thiopyran has a molecular weight of 154.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2H-thiopyran is sourced from PubChem (CID 70480039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).